sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C34H40N6O8S2 — CID 54216364

IUPACsulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESO=S=O.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Nc4cc(C)ccc4OC(C)C(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C34H40N6O6S.O2S/c1-18-9-12-28(45-23(6)33(41)39-47(8,43)44)26(15-18)36-25-16-24(11-10-20(25)3)31-37-32-29(27(35-7)17-40(32)38-31)34(42)46-30-21(4)13-19(2)14-22(30)5;1-3-2/h9-12,15-17,19,21-23,30,36H,13-14H2,1-6,8H3,(H,37,38)(H,39,41);
InChIKeyPZLWXOXRQRXHIN-UHFFFAOYSA-N
MW724.86 g/mol
LogP5.64
Rot. Bonds9

About sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 54216364) has the molecular formula C34H40N6O8S2 and a molecular weight of 724.86 g/mol. Its IUPAC name is sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Namesulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID54216364
Molecular FormulaC34H40N6O8S2
Molecular Weight724.86 g/mol
Exact Mass724.23
IUPAC Namesulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESO=S=O.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Nc4cc(C)ccc4OC(C)C(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C34H40N6O6S.O2S/c1-18-9-12-28(45-23(6)33(41)39-47(8,43)44)26(15-18)36-25-16-24(11-10-20(25)3)31-37-32-29(27(35-7)17-40(32)38-31)34(42)46-30-21(4)13-19(2)14-22(30)5;1-3-2/h9-12,15-17,19,21-23,30,36H,13-14H2,1-6,8H3,(H,37,38)(H,39,41);
InChIKeyPZLWXOXRQRXHIN-UHFFFAOYSA-N
XLogP5.64
TPSA182.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Related Compounds

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyphenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20707466
(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20707480
(2,5-dicyclohexylcyclopentyl) 2-[4-[[4-dodecoxy-3-(trifluoromethylsulfonylamino)phenoxy]sulfinylamino]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20707481
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21058965
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CID 58805863
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(2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
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3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid
CID 20600196
[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-acetamido-4-(4-methylphenoxy)phenyl]-5-[bis(but-3-en-2-yl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 54216364) is sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is O=S=O.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Nc4cc(C)ccc4OC(C)C(=O)NS(C)(=O)=O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is PZLWXOXRQRXHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O6S.O2S/c1-18-9-12-28(45-23(6)33(41)39-47(8,43)44)26(15-18)36-25-16-24(11-10-20(25)3)31-37-32-29(27(35-7)17-40(32)38-31)34(42)46-30-21(4)13-19(2)14-22(30)5;1-3-2/h9-12,15-17,19,21-23,30,36H,13-14H2,1-6,8H3,(H,37,38)(H,39,41);.
What are the key properties of sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 724.86 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sulfur dioxide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylanilino]-4-methylphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 54216364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).